N-[(3R,4S)-4-cyclopropyl-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 773768
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1cc2c(cc1C)OCO2)C
• Canonical SMILES: Cc1cc2OCOc2cc1CN1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C17H24N2O4S/c1-11-5-16-17(23-10-22-16)6-13(11)7-19-8-14(12-3-4-12)15(9-19)18-24(2,20)21/h5-6,12,14-15,18H,3-4,7-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: FOOAUXRWACDQSK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.457909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1036699
• LogD (pH = 7.4): 0.64342964
• Log P: 1.2635863
• 摩尔折射率: 90.7338 cm^3
• 极化性: 36.53836 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.4
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4